MMsINC Database Search


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MMsINC code: MMs02234017

Type: Neutral
Formula: C₁₂H₁₂ClN₃S₂

SMILES:

Clc1cc(N(C=2SCCN=2)C=2SCCN=2)ccc1

InChI:

InChI=1/C12H12ClN3S2/c13-9-2-1-3-10(8-9)16(11-14-4-6-17-11)12-15-5-7-18-12/h1-3,8H,4-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5303 kcal/mol

Physical Properties
Molecular Weight: 297.834 g/mol	logS: -5.18548	SlogP: 3.352	Reactive groups: 0

Topological Properties
Globularity: 0.167775	Sterimol/B1: 2.42986	Sterimol/B2: 5.82719	Sterimol/B3: 5.9107
Sterimol/B4: 5.92492	Sterimol/L: 11.4907

Surface and Volume Properties
Accessible surface: 496.344	Positive charged surface: 307.504	Negative charged surface: 188.839	Volume: 255.875
Hydrophobic surface: 410.318	Hydrophilic surface: 86.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.